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S-(Acetamidomethyl)-L-Cysteine Hydrochloride
CAS: 28798-28-9 | C6H13ClN2O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
28798-28-9
Molecular Formula:
C6H13ClN2O3S
Molecular Mass:
228.70 g/mol
Names and Synonyms:
S-(Acetamidomethyl)-L-Cysteine Hydrochloride
L-Cysteine, S-[(acetylamino)methyl]-, hydrochloride (1:1)
Alanine, 3-[(acetamidomethyl)thio]-, monohydrochloride, L-
L-Cysteine, S-[(acetylamino)methyl]-, monohydrochloride
S-(Acetamidomethyl)-L-cysteine hydrochloride
S-(Acetamidomethyl)cysteine hydrochloride
NSC 154988
(2R)-2-Amino-3-[(acetamidomethyl)sulfanyl]propanoic acid hydrochloride
Identifiers:
SMILES:
CC(O)=NCSC[C@H](N)C(=O)O.Cl
InChI:
InChI=1S/C6H12N2O3S.ClH/c1-4(9)8-3-12-2-5(7)6(10)11;/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11);1H/t5-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.70 g/mol | CAS Common Chemistry |
| 228.70100000000002 g/mol | RDKit | |
| 228.033540956 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)CSCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O3S.ClH/c1-4(9)8-3-12-2-5(7)6(10)11;/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11);1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZWPOAKLKGUXDD-JEDNCBNOSA-N | CAS Common Chemistry |
| Name | S-(Acetamidomethyl)-L-cysteine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 0.4871999999999999 | RDKit |
| Molar Refractivity | 55.92200000000002 | RDKit |
